2-[[1-(2,4-difluorophenyl)pyrazol-3-yl]methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine

C18H22F2N4 — CID 120966841

IUPAC2-[[1-(2,4-difluorophenyl)pyrazol-3-yl]methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine
SMILESNC1CCCC2CN(Cc3ccn(-c4ccc(F)cc4F)n3)CC12
InChIInChI=1S/C18H22F2N4/c19-13-4-5-18(16(20)8-13)24-7-6-14(22-24)10-23-9-12-2-1-3-17(21)15(12)11-23/h4-8,12,15,17H,1-3,9-11,21H2
InChIKeyPCQBBTJNFUKFNX-UHFFFAOYSA-N
MW332.40 g/mol
LogP2.71
Rot. Bonds3

About 2-[[1-(2,4-difluorophenyl)pyrazol-3-yl]methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine

2-[[1-(2,4-difluorophenyl)pyrazol-3-yl]methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine (PubChem CID 120966841) has the molecular formula C18H22F2N4 and a molecular weight of 332.40 g/mol. Its IUPAC name is 2-[[1-(2,4-difluorophenyl)pyrazol-3-yl]methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine.

Molecular Properties

Compound Name2-[[1-(2,4-difluorophenyl)pyrazol-3-yl]methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine
PubChem CID120966841
Molecular FormulaC18H22F2N4
Molecular Weight332.40 g/mol
Exact Mass332.18
IUPAC Name2-[[1-(2,4-difluorophenyl)pyrazol-3-yl]methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine
SMILESNC1CCCC2CN(Cc3ccn(-c4ccc(F)cc4F)n3)CC12
InChIInChI=1S/C18H22F2N4/c19-13-4-5-18(16(20)8-13)24-7-6-14(22-24)10-23-9-12-2-1-3-17(21)15(12)11-23/h4-8,12,15,17H,1-3,9-11,21H2
InChIKeyPCQBBTJNFUKFNX-UHFFFAOYSA-N
XLogP2.71
TPSA47.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-(2,4-difluorophenyl)pyrazol-3-yl]methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine?
The IUPAC name of 2-[[1-(2,4-difluorophenyl)pyrazol-3-yl]methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine (CID 120966841) is 2-[[1-(2,4-difluorophenyl)pyrazol-3-yl]methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine.
What is the SMILES notation for 2-[[1-(2,4-difluorophenyl)pyrazol-3-yl]methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine?
The canonical SMILES for 2-[[1-(2,4-difluorophenyl)pyrazol-3-yl]methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine is NC1CCCC2CN(Cc3ccn(-c4ccc(F)cc4F)n3)CC12.
What is the InChIKey of 2-[[1-(2,4-difluorophenyl)pyrazol-3-yl]methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine?
The InChIKey is PCQBBTJNFUKFNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F2N4/c19-13-4-5-18(16(20)8-13)24-7-6-14(22-24)10-23-9-12-2-1-3-17(21)15(12)11-23/h4-8,12,15,17H,1-3,9-11,21H2.
What are the key properties of 2-[[1-(2,4-difluorophenyl)pyrazol-3-yl]methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine?
2-[[1-(2,4-difluorophenyl)pyrazol-3-yl]methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine has a molecular weight of 332.40 g/mol, XLogP of 2.71, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(2,4-difluorophenyl)pyrazol-3-yl]methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine is sourced from PubChem (CID 120966841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).